Подписаться
Max Schwilk
Max Schwilk
Postdoc, University of Basel
Подтвержден адрес электронной почты в домене unibas.ch
Название
Процитировано
Процитировано
Год
Scalable electron correlation methods. 3. Efficient and accurate parallel local coupled cluster with pair natural orbitals (PNO-LCCSD)
M Schwilk, Q Ma, C Köppl, HJ Werner
Journal of chemical theory and computation 13 (8), 3650-3675, 2017
1662017
Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors
HJ Werner, G Knizia, C Krause, M Schwilk, M Dornbach
Journal of chemical theory and computation 11 (2), 484-507, 2015
1582015
Scalable electron correlation methods. 4. Parallel explicitly correlated local coupled cluster with pair natural orbitals (PNO-LCCSD-F12)
Q Ma, M Schwilk, C Köppl, HJ Werner
Journal of chemical theory and computation 13 (10), 4871-4896, 2017
1262017
Communication: Improved pair approximations in local coupled-cluster methods
M Schwilk, D Usvyat, HJ Werner
The Journal of chemical physics 142 (12), 121102, 2015
882015
Machine learning the computational cost of quantum chemistry
S Heinen, M Schwilk, GF von Rudorff, OA von Lilienfeld
Machine Learning: Science and Technology 1 (2), 025002, 2020
462020
Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions
A Kilaj, J Wang, P Straňák, M Schwilk, U Rivero, L Xu, OA von Lilienfeld, ...
Nature Communications 12 (1), 1-8, 2021
272021
The C (3 P)+ O 2 (3 Σ− g)↔ CO 2↔ CO (1 Σ+)+ O (1 D)/O (3 P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K
JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly
Physical Chemistry Chemical Physics, 2021
212021
Large yet bounded: Spin gap ranges in carbenes
M Schwilk, DN Tahchieva, OA von Lilienfeld
arXiv preprint arXiv:2004.10600, 2020
212020
Dinuclear planar chiral ferrocenyl gold (I) & gold (II) complexes
MA Garcia, W Frey, MR Ringenberg, M Schwilk, R Peters
Chemical Communications 51 (94), 16806-16809, 2015
202015
The N (4 S)+ O 2 (X 3 Σ− g)↔ O (3 P)+ NO (X 2 Π) reaction: thermal and vibrational relaxation rates for the 2 A′, 4 A′ and 2 A′′ states
JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly
Physical Chemistry Chemical Physics 22 (7), 3927-3939, 2020
182020
Organometallic Fe–Fe Interactions: Beyond Common Metal–Metal Bonds and Inverse Mixed‐Valent Charge Transfer
MR Ringenberg, M Schwilk, F Wittkamp, UP Apfel, W Kaim
Chemistry–A European Journal 23 (8), 1770-1774, 2017
142017
Explicitly correlated local electron correlation methods
HJ Werner, C Köppl, Q Ma, M Schwilk
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, 1-79, 2017
112017
: Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics
D Koner, M Schwilk, S Patra, EJ Bieske, M Meuwly
The Journal of Chemical Physics 153 (4), 044302, 2020
72020
Assessment of DFT for endohedral complexes' dipole moment: PNO-LCCSD-F12 as a reference method
J Kozłowska, M Schwilk, A Roztoczyńska, W Bartkowiak
Physical Chemistry Chemical Physics 20 (46), 29374-29388, 2018
42018
Correction to Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)
Q Ma, M Schwilk, C Köppl, HJ Werner
Journal of chemical theory and computation 14 (12), 6750-6750, 2018
22018
Non-covalent interactions between molecular dimers (S66) in electric fields
M Schwilk, PD Mezei, DN Tahchieva, OA von Lilienfeld
arXiv preprint arXiv:2109.15225, 2021
12021
The C(P) + O() CO CO()+ O(D)/O(P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K
JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly
arXiv preprint arXiv:2103.06521, 2021
2021
N: Full-Dimensional Potential Energy Surface, Vibrational Energy Levels and Ground State Dynamics
D Koner, M Schwilk, S Patra, EJ Bieske, M Meuwly
arXiv preprint arXiv:2004.12404, 2020
2020
Reaction: Thermal and Vibrational Relaxation Rates for the 2 A, 4 A and 2 A States
JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly
2020
Development of an Accurate and Efficient PNO-based Local Coupled Cluster Method
M Schwilk
University of Stuttgart, 2019
2019
В данный момент система не может выполнить эту операцию. Повторите попытку позднее.
Статьи 1–20